# | Line 43 | Line 43 | namespace oopse { | |
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43 | namespace oopse { | |
44 | ||
45 | ||
46 | + | bool SelectionEvaluator::loadScript(const std::string& filename, const std::string& script) { |
47 | + | this->filename = filename; |
48 | + | this->script = script; |
49 | + | if (! compiler.compile(filename, script)) { |
50 | + | error = true; |
51 | + | errorMessage = compiler.getErrorMessage(); |
52 | + | return false; |
53 | + | } |
54 | + | |
55 | + | pc = 0; |
56 | + | aatoken = compiler.getAatokenCompiled(); |
57 | + | linenumbers = compiler.getLineNumbers(); |
58 | + | lineIndices = compiler.getLineIndices(); |
59 | + | return true; |
60 | } | |
61 | + | |
62 | + | void SelectionEvaluator::clearState() { |
63 | + | for (int i = scriptLevelMax; --i >= 0; ) |
64 | + | stack[i].clear(); |
65 | + | scriptLevel = 0; |
66 | + | error = false; |
67 | + | errorMessage = ""; |
68 | + | } |
69 | + | |
70 | + | bool SelectionEvaluator::loadScriptString(const std::string& script) { |
71 | + | clearState(); |
72 | + | return loadScript("", script); |
73 | + | } |
74 | + | |
75 | + | bool SelectionEvaluator::loadScriptFile(const std::string& filename) { |
76 | + | clearState(); |
77 | + | return loadScriptFileInternal(filename); |
78 | + | } |
79 | + | |
80 | + | |
81 | + | void SelectionEvaluator::instructionDispatchLoop(){ |
82 | + | |
83 | + | while ( pc < aatoken.size()) { |
84 | + | statement = aatoken[pc++]; |
85 | + | statementLength = statement.size(); |
86 | + | Token token = statement[0]; |
87 | + | switch (token.tok) { |
88 | + | case Token::define: |
89 | + | define(); |
90 | + | break; |
91 | + | case Token::select: |
92 | + | select(); |
93 | + | break; |
94 | + | default: |
95 | + | unrecognizedCommand(token); |
96 | + | return; |
97 | + | } |
98 | + | } |
99 | + | } |
100 | + | |
101 | + | void SelectionEvaluator::predefine(const std::string& script) { |
102 | + | if (compiler.compile("#predefine", script)) { |
103 | + | std::vector<std::vector<Token> > aatoken = compiler.getAatokenCompiled(); |
104 | + | if (aatoken.size() != 1) { |
105 | + | viewer.scriptStatus("predefinition does not have exactly 1 command:" |
106 | + | + script); |
107 | + | return; |
108 | + | } |
109 | + | |
110 | + | std::vector<Token> statement = aatoken[0]; |
111 | + | |
112 | + | if (statement.size() > 2) { |
113 | + | int tok = statement[1].tok; |
114 | + | if (tok == Token::identifier || |
115 | + | (tok & Token::predefinedset) == Token::predefinedset) { |
116 | + | std::string variable = (std::string)statement[1].value; |
117 | + | variables.put(variable, statement); |
118 | + | } else { |
119 | + | viewer.scriptStatus("invalid variable name:" + script); |
120 | + | } |
121 | + | } else { |
122 | + | viewer.scriptStatus("bad predefinition length:" + script); |
123 | + | } |
124 | + | } else { |
125 | + | viewer.scriptStatus("predefined set compile error:" + script + |
126 | + | "\ncompile error:" + compiler.getErrorMessage()); |
127 | + | } |
128 | + | } |
129 | + | |
130 | + | |
131 | + | |
132 | + | BitSet SelectionEvaluator::expression(std::vector<Token>& code, int pcStart) { |
133 | + | int numberOfAtoms = viewer.getAtomCount(); |
134 | + | BitSet bs; |
135 | + | BitSet[] stack = new BitSet[10]; |
136 | + | int sp = 0; |
137 | + | |
138 | + | for (int pc = pcStart; ; ++pc) { |
139 | + | Token instruction = code[pc]; |
140 | + | if (logMessages) |
141 | + | viewer.scriptStatus("instruction=" + instruction); |
142 | + | switch (instruction.tok) { |
143 | + | case Token::expressionBegin: |
144 | + | break; |
145 | + | case Token::expressionEnd: |
146 | + | break expression_loop; |
147 | + | case Token::all: |
148 | + | bs = stack[sp++] = new BitSet(numberOfAtoms); |
149 | + | for (int i = numberOfAtoms; --i >= 0; ) |
150 | + | bs.set(i); |
151 | + | break; |
152 | + | case Token::none: |
153 | + | stack[sp++] = new BitSet(); |
154 | + | break; |
155 | + | case Token::opOr: |
156 | + | bs = stack[--sp]; |
157 | + | stack[sp-1].or(bs); |
158 | + | break; |
159 | + | case Token::opAnd: |
160 | + | bs = stack[--sp]; |
161 | + | stack[sp-1].and(bs); |
162 | + | break; |
163 | + | case Token::opNot: |
164 | + | bs = stack[sp - 1]; |
165 | + | notSet(bs); |
166 | + | break; |
167 | + | case Token::within: |
168 | + | bs = stack[sp - 1]; |
169 | + | stack[sp - 1] = new BitSet(); |
170 | + | withinInstruction(instruction, bs, stack[sp - 1]); |
171 | + | break; |
172 | + | case Token::selected: |
173 | + | stack[sp++] = copyBitSet(viewer.getSelectionSet()); |
174 | + | break; |
175 | + | case Token::name: |
176 | + | |
177 | + | break; |
178 | + | case Token::index: |
179 | + | |
180 | + | break; |
181 | + | case Token::molname: |
182 | + | |
183 | + | break; |
184 | + | case Token::molindex: |
185 | + | break; |
186 | + | case Token::identifier: |
187 | + | stack[sp++] = lookupIdentifierValue((std::string)instruction.value); |
188 | + | break; |
189 | + | case Token::opLT: |
190 | + | case Token::opLE: |
191 | + | case Token::opGE: |
192 | + | case Token::opGT: |
193 | + | case Token::opEQ: |
194 | + | case Token::opNE: |
195 | + | bs = stack[sp++] = new BitSet(); |
196 | + | comparatorInstruction(instruction, bs); |
197 | + | break; |
198 | + | default: |
199 | + | unrecognizedExpression(); |
200 | + | } |
201 | + | } |
202 | + | if (sp != 1) |
203 | + | evalError("atom expression compiler error - stack over/underflow"); |
204 | + | return stack[0]; |
205 | + | } |
206 | + | |
207 | + | |
208 | + | |
209 | + | void SelectionEvaluator::comparatorInstruction(Token instruction, BitSet bs) { |
210 | + | int comparator = instruction.tok; |
211 | + | int property = instruction.intValue; |
212 | + | float propertyValue = 0; // just for temperature |
213 | + | int comparisonValue = ((Integer)instruction.value).intValue(); |
214 | + | int numberOfAtoms = viewer.getAtomCount(); |
215 | + | Frame frame = viewer.getFrame(); |
216 | + | for (int i = 0; i < numberOfAtoms; ++i) { |
217 | + | Atom atom = frame.getAtomAt(i); |
218 | + | switch (property) { |
219 | + | case Token::mass: |
220 | + | //propertyValue = atom.getAtomNumber(); |
221 | + | break; |
222 | + | case Token::charge: |
223 | + | |
224 | + | break; |
225 | + | case Token::dipole: |
226 | + | |
227 | + | break; |
228 | + | default: |
229 | + | unrecognizedAtomProperty(property); |
230 | + | } |
231 | + | bool match = false; |
232 | + | switch (comparator) { |
233 | + | case Token::opLT: |
234 | + | match = propertyValue < comparisonValue; |
235 | + | break; |
236 | + | case Token::opLE: |
237 | + | match = propertyValue <= comparisonValue; |
238 | + | break; |
239 | + | case Token::opGE: |
240 | + | match = propertyValue >= comparisonValue; |
241 | + | break; |
242 | + | case Token::opGT: |
243 | + | match = propertyValue > comparisonValue; |
244 | + | break; |
245 | + | case Token::opEQ: |
246 | + | match = propertyValue == comparisonValue; |
247 | + | break; |
248 | + | case Token::opNE: |
249 | + | match = propertyValue != comparisonValue; |
250 | + | break; |
251 | + | } |
252 | + | if (match) |
253 | + | bs.set(i); |
254 | + | } |
255 | + | } |
256 | + | |
257 | + | void SelectionEvaluator::withinInstruction(const Token& instruction, BitSet& bs, BitSet& bsResult) |
258 | + | |
259 | + | boost::any withinSpec = instruction.value; |
260 | + | if (withinSpec instanceof Float) { |
261 | + | withinDistance(((Float)withinSpec).floatValue(), bs, bsResult); |
262 | + | return; |
263 | + | } |
264 | + | evalError("Unrecognized within parameter:" + withinSpec); |
265 | + | } |
266 | + | |
267 | + | void SelectionEvaluator::withinDistance(float distance, BitSet bs, BitSet bsResult) { |
268 | + | Frame frame = viewer.getFrame(); |
269 | + | for (int i = frame.getAtomCount(); --i >= 0; ) { |
270 | + | if (bs.get(i)) { |
271 | + | Atom atom = frame.getAtomAt(i); |
272 | + | AtomIterator iterWithin = |
273 | + | frame.getWithinIterator(atom, distance); |
274 | + | while (iterWithin.hasNext()) |
275 | + | bsResult.set(iterWithin.next().getAtomIndex()); |
276 | + | } |
277 | + | } |
278 | + | } |
279 | + | |
280 | + | void SelectionEvaluator::define() { |
281 | + | std::string variable = (std::string)statement[1].value; |
282 | + | variables.insert(std::make_pair(variable, expression(statement, 2))); |
283 | + | } |
284 | + | } |
285 | + | |
286 | + | void SelectionEvaluator::predefine(Token[] statement) { |
287 | + | std::string variable = (std::string)statement[1].value; |
288 | + | variables.put(variable, statement); |
289 | + | } |
290 | + | |
291 | + | void SelectionEvaluator::select(){ |
292 | + | viewer.setSelectionSet(expression(statement, 1)); |
293 | + | } |
294 | + | |
295 | + | } |
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